1-(4-bromophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 124449
• Molecular Formular: C14H10BrN3O2
• Molecular Mass: 332.1521
• Monoisotopic Mass: 330.99563858
• SMILES: c1(c(cnn1c1ccc(cc1)Br)C(=O)O)n1cccc1
• Canonical SMILES: Brc1ccc(cc1)n1ncc(c1n1cccc1)C(=O)O
• InChI: InChI=1S/C14H10BrN3O2/c15-10-3-5-11(6-4-10)18-13(17-7-1-2-8-17)12(9-16-18)14(19)20/h1-9H,(H,19,20)
• InChIKey: XJBNVDSPVQJIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 1-(4-bromophenyl)-5-(pyrrol-1-yl)pyrazole-4-carboxylic acid
• Synonyms: 1-(4-bromophenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid

Database IDs

• PubChem SID: 162218802
• PubChem CID: 51046268

CALCULATED PROPERTIES

• Acid pKa: 3.4371068
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6648823
• LogD (pH = 7.4): -0.74650633
• Log P: 2.5723188
• Molar Refractivity: 88.3044 cm^3
• Polarizability: 29.841194 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true